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首页> 外文期刊>Physical Review, A. Atomic, molecular, and optical physics >Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO2 by ultrashort intense laser pulses: Orientational effects
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Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO2 by ultrashort intense laser pulses: Orientational effects

机译：超短强激光脉冲在CO2中产生电离和谐波的非线性时变密度泛函理论研究：方向效应

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摘要

Time-dependent density-functional-theory (TDDFT) methods are used to calculate the orientational dependence of ionization and molecular high-order harmonic generation (MHOHG) in the CO2 molecule as a function of laser intensity I-0 >= 10(14) W/cm(2) for few-cycle 800 nm laser pulses. A time-series analysis is used to confirm the recollision model in MHOHG for different density potentials. It is found that at intensities I-0 > 3.5 x 10(14) W/cm(2), lower highest occupied molecular orbitals (HOMO's) contribute significantly to ionization and to the MHOHG process. This is due to the symmetry of these orbitals. Even though such lower orbitals have higher ionization potentials (IP), ionization and MHOHG processes occur when orbital densities are maximum with laser polarization direction.
机译：随时间变化的密度泛函理论（TDDFT）方法用于计算CO2分子中电离和分子高阶谐波生成（MHOHG）的方向依赖性与激光强度I-0> = 10（14）的关系W / cm（2）适用于几个周期的800 nm激光脉冲。时间序列分析用于确认MHOHG中不同密度势的重碰撞模型。发现在强度I-0> 3.5 x 10（14）W / cm（2）时，较低的最高占据分子轨道（HOMO's）显着促进了电离和MHOHG过程。这是由于这些轨道的对称性。即使这些较低的轨道具有较高的电离电势（IP），当轨道密度在激光偏振方向上最大时，也会发生电离和MHOHG过程。

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